Results 271 to 280 of about 515,767 (328)

The conductance of molecular wires and DFT based transport calculations

, 2003
Ferdinand Evers, Florian Weigend, Max Koentopp   +2 more
openalex   +2 more sources

It Matters Where the Heavy Atom Is Placed: Optimizing the Spin–Orbital Coupling in Multiresonant TADF (MR‐TADF) Emitters and Its Impact on OLED Performance

Advanced Functional Materials, EarlyView.
The TOC showcases the chemical structure of the emitter tCzBT2B as an “MVP athlete” in a stadium surrounded by. spotlights and cheering fans celebrating its impressive performance in organic light‐emitting diodes (OLEDs). The stats for this emitter and its device are detailed below.
Dongyang Chen, Hui Wang, Feng Huang, David B. Cordes, Aidan P. McKay, Kai Wang, Xiao‐Hong Zhang, Eli Zysman‐Colman   +7 more
wiley   +1 more source

IMPRESSION generation 2 - accurate, fast and generalised neural network model for predicting NMR parameters in place of DFT. [PDF]

Chem Sci
Yiu C, Honoré B, Gerrard W, Napolitano-Farina J, Russell D, Trist IML, Dooley R, Butts CP.   +7 more
europepmc   +1 more source

Defects in Inorganic Mechanoluminescent Phosphors: Insights and Impacts

Advanced Functional Materials, EarlyView.
Mechanoluminescence is attracting more attention recently, and defect dominates mechanoluminescence performances. Investigating how defects work in the mechanoluminescence process is crucial for elucidating its complex luminescence mechanism. This review aims to emphasize the fundamental role of defects in mechanoluminescence, which offers an ...
Wenhao Li, Sheng Wu, Jing Ren, Puxian Xiong   +3 more
wiley   +1 more source

ANI-1xBB: An ANI-Based Reactive Potential for Small Organic Molecules. [PDF]

J Chem Theory Comput
Zhang S, Zubatyuk R, Yang Y, Roitberg A, Isayev O.   +4 more
europepmc   +1 more source

Fluorinated Interphase Enabled by Lithium Salt‐Driven Electrical Double‐Layer Modulation for Advanced Zinc Metal Batteries

Advanced Functional Materials, EarlyView.
This study introduces a highly soluble, reduction‐active lithium salt into conventional zinc battery electrolytes, enhancing the solvation structure and electric double layer. These modifications significantly improve the reversibility of the zinc anode and mitigate cathode material dissolution, presenting a novel approach to enhancing the performance ...
Ziwei Zhao, Pengcheng Li, Yuxuan Wu, Ziwei Chai, Hao Zhang, Ge Li   +5 more
wiley   +1 more source

Accelerated Kinetics of Desolvation and Redox Transformation Enabled by MOF Sieving for High‐Loading Mg‐S Battery

Advanced Functional Materials, EarlyView.
A strategy of sieving catalysis based on the MIL‐101(Cr) with multistage pore structure and Lewis acid sites has been proposed as the catalyst to accelerate the kinetics of desolvation and redox conversion of sulfur species, achieving high performance Mg‐S batteries.
Qinghua Guan, Quan Zhuang, Wenlong Xu, Yongzheng Zhang, Shuang Cheng, Jing Zhang, Meinan Liu, Hongzhen Lin, Jian Wang   +8 more
wiley   +1 more source

Enhanced DWT-OFDM communication system using wavelet domain equalizer with Co-CFO. [PDF]

PLoS One
Ramadan K, Hassan ES.
europepmc   +1 more source

Accelerated Discovery of High‐Performance PCFC Cathodes: Computational‐Experimental Optimization of Cobalt‐Substituted Ba0.95La0.05FeO3‐δ

Advanced Functional Materials, EarlyView.
An integrated computational–experimental strategy accelerates the discovery of high‐performance PCFC cathodes. Computational screening using machine learning interatomic potentials and targeted experiments identifies optimal cobalt substitution in Ba0.95La0.05FeO3‐δ, reducing area‐specific resistance by 58% at 500 °C.
Abdullah Tahir, Yuhao Wang, Jingwei Li, Yunfeng Tian, Francesco Ciucci   +4 more
wiley   +1 more source